#!/bin/bash
#$ -N sp_ams
#$ -cwd
#$ -pe c28m128ib_mpi 28 
#$ -m ae
#$ -r n
#$ -masterq c28m128ib.q 
#$ -o $JOB_NAME.o$JOB_ID
#$ -e $JOB_NAME.e$JOB_ID
#$ -S /bin/bash

############### APP VARS #############
#######################################
. /etc/profile.d/modules.sh
module load adf/2019.102 
clean-user-files.sh $TMPDIR $USER
########### USER VARS & EXEC ##########
#######################################
ulimit -S -c 0 > /dev/null 2>&1

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor > sp.out

ATOMS
P       0.0026  -0.0009 -2.0473
Mo      0.0837  3.5566  -1.7264
Mo      0.0950  -3.5222 -2.1184
Mo      1.9666  -0.2309 -5.0291
Mo      3.0340  -1.8507 -1.7260
Mo      -1.1823 -1.5882 -5.0279
Mo      -3.0941 1.6745  -2.1146
Mo      -3.1198 -1.7051 -1.7288
Mo      -0.7827 1.8181  -5.0258
Mo      2.9980  1.8424  -2.1186
O       0.7353  1.2790  -1.5674
O       -1.4762 -0.0049 -1.5809
O       0.7399  -1.2782 -1.5679
O       0.0088  -0.0011 -3.6357
O       -2.4120 1.6201  -3.8058
O       -2.4447 -1.6029 -3.7262
O       3.3251  0.0217  -1.6074
O       2.6134  1.2797  -3.8105
O       -1.6446 -2.8968 -1.6072
O       -0.1628 2.9185  -3.7263
O       -0.1974 -2.9031 -3.8099
O       -1.6820 2.8708  -1.6035
O       2.6106  -1.3176 -3.7305
O       3.0143  2.1147  -0.0533
O       -3.9751 -0.0123 -2.1572
O       3.0143  -2.1147 0.0533
O       -1.5484 0.0768  -5.7565
O       1.9760  3.4471  -2.1577
O       0.3210  -3.6760 -0.0538
O       0.8394  1.3026  -5.7600
O       -3.3339 -1.5520 0.0519
O       -3.3339 1.5521  -0.0519
O       0.7053  -1.3766 -5.7617
O       0.3209  3.6761  0.0538
O       1.9953  -3.4353 -2.1590
O       -0.1944 5.1893  -2.1581
O       -0.1557 -5.2017 -2.3214
O       3.2069  -0.2077 -6.2103
O       4.5884  -2.4268 -2.1531
O       -1.7856 -2.6719 -6.2087
O       -4.4232 2.7320  -2.3162
O       -4.3970 -2.7634 -2.1510
O       -1.4263 2.8809  -6.2045
O       4.5793  2.4634  -2.3172
P       0.0026  0.0009  2.0473
Mo      0.0950  3.5222  2.1185
Mo      0.0837  -3.5566 1.7264
Mo      1.9666  0.2309  5.0291
Mo      2.9980  -1.8424 2.1186
Mo      -0.7827 -1.8181 5.0257
Mo      -3.1199 1.7051  1.7288
Mo      -3.0941 -1.6745 2.1145
Mo      -1.1823 1.5882  5.0279
Mo      3.0339  1.8507  1.7260
O       0.7398  1.2783  1.5679
O       -1.4763 0.0049  1.5809
O       0.7353  -1.2790 1.5674
O       0.0088  0.0011  3.6357
O       -2.4447 1.6030  3.7263
O       -2.4119 -1.6201 3.8057
O       3.3250  -0.0217 1.6074
O       2.6106  1.3175  3.7305
O       -1.6820 -2.8708 1.6035
O       -0.1974 2.9031  3.8100
O       -0.1628 -2.9185 3.7263
O       -1.6446 2.8969  1.6073
O       2.6134  -1.2797 3.8105
O       -3.9751 0.0124  2.1572
O       -1.5484 -0.0768 5.7565
O       1.9952  3.4353  2.1590
O       0.7053  1.3765  5.7618
O       0.8394  -1.3027 5.7599
O       1.9760  -3.4471 2.1577
O       -0.1557 5.2017  2.3214
O       -0.1945 -5.1894 2.1580
O       3.2069  0.2076  6.2103
O       4.5792  -2.4634 2.3172
O       -1.4263 -2.8810 6.2044
O       -4.3971 2.7634  2.1510
O       -4.4232 -2.7319 2.3162
O       -1.7856 2.6719  6.2088
O       4.5884  2.4268  2.1531
END

Charge -6

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








